Tm3ZnNi2Ir

高熵材料 HEA

MP-ID: mp-3251556 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Tm3ZnNi2Ir

MP-ID

mp-3251556

Elements

Sites

Density

11.3127

g/cm³

Volume

258.88

Å³

Cell a

5.3422

Cell b

5.3422

Cell c

12.8455

α Angle

90.00

β Angle

90.00

γ Angle

135.08

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.79	6.4228	20.7	(0,0,2)
17.97	4.9369	14.5	(1,-1,0)
22.72	3.9142	1.8	(1,-1,2)
27.42	3.2528	19.4	(1,0,2)
27.58	3.2347	9.7	(1,-1,3)
31.61	2.8306	100.0	(1,0,3)
33.28	2.6920	18.3	(1,-1,4)
35.02	2.5622	78.0	(2,-1,0)
36.40	2.4684	21.1	(2,-2,0)
36.75	2.4453	55.5	(1,0,4)
37.09	2.4241	9.6	(2,-2,1)
37.80	2.3798	3.9	(2,-1,2)
39.09	2.3041	10.3	(2,-2,2)
39.54	2.2790	4.4	(1,-1,5)
41.05	2.1986	91.6	(2,-1,3)
42.21	2.1409	29.9	(0,0,6)
42.26	2.1385	27.0	(2,-2,3)
42.58	2.1235	16.5	(1,0,5)
44.38	2.0411	49.4	(1,1,0)
45.28	2.0028	1.5	(2,-1,4)
46.22	1.9642	5.1	(1,-1,6)
46.40	1.9571	10.8	(2,-2,4)
46.70	1.9452	2.2	(1,1,2)
48.25	1.8862	2.5	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.68658

eV/atom

Energy/atom

-27.91465

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.9147

eV/atom

Volume/atom

18.49

Å³

c/a Ratio

2.4046

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

4.0815

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.371%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3616

smaller = more stable mixing

VEC

11.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.586

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczzw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251556

Reference Citation

The crystal structure and related material properties of Tm3ZnNi2Ir were obtained from the Materials Project database (MP-ID: mp-3251556, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Tm3ZnNi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34216869
_cell_length_b   5.34216892
_cell_length_c   12.84549492
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   135.07652616
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm3ZnNi2Ir
_chemical_formula_sum   'Tm6 Zn2 Ni4 Ir2'
_cell_volume   258.87506714
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Tm  Tm0  1  0.29785424  0.70214576  0.39534130  1.0
  Tm  Tm1  1  0.70214576  0.29785424  0.60465870  1.0
  Tm  Tm2  1  0.98361760  0.01638240  0.75000000  1.0
  Tm  Tm3  1  0.01638240  0.98361760  0.25000000  1.0
  Tm  Tm4  1  0.70214576  0.29785424  0.89534130  1.0
  Tm  Tm5  1  0.29785424  0.70214576  0.10465870  1.0
  Zn  Zn6  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn7  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni8  1  0.41730847  0.58269153  0.91327605  1.0
  Ni  Ni9  1  0.58269153  0.41730847  0.08672395  1.0
  Ni  Ni10  1  0.58269153  0.41730847  0.41327605  1.0
  Ni  Ni11  1  0.41730847  0.58269153  0.58672395  1.0
  Ir  Ir12  1  0.72745506  0.27254494  0.25000000  1.0
  Ir  Ir13  1  0.27254494  0.72745506  0.75000000  1.0

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